N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 375604
• 分子式: C24H30N6O2S
• 平均质量: 466.599
• 单一同位素质量: 466.21509523
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H30N6O2S/c1-32-16-21-18(23(31)26-14-17-6-4-12-29-11-3-2-7-20(17)29)15-27-30(21)24-25-10-9-19(28-24)22-8-5-13-33-22/h5,8-10,13,15,17,20H,2-4,6-7,11-12,14,16H2,1H3,(H,26,31)/t17-,20+/m0/s1
• InChIKey: OFHCZTIQDJGQQM-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41279617
• LogD (pH = 7.4): 0.97232366
• Log P: 2.9337547
• 摩尔折射率: 130.0863 cm^3
• 极化性: 50.270794 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.91
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6