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

• ChemBase编号: 552843
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H30N6O2/c32-24(27-15-18-5-3-13-30-12-2-1-6-21(18)30)19-16-28-31(23(19)17-8-9-17)25-26-11-10-20(29-25)22-7-4-14-33-22/h4,7,10-11,14,16-18,21H,1-3,5-6,8-9,12-13,15H2,(H,27,32)/t18-,21+/m0/s1
• InChIKey: KBFMHJMJAWDXMQ-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30819833
• LogD (pH = 7.4): 1.063278
• Log P: 3.0444062
• 摩尔折射率: 126.4858 cm^3
• 极化性: 48.824383 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.57
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6