5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 575066
• 分子式: C23H30N6O2S
• 平均质量: 454.5883
• 单一同位素质量: 454.21509523
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(CC1CCCN(C1)C)C
• InChI: InChI=1S/C23H30N6O2S/c1-16-11-24-23(26-21(16)20-8-6-10-32-20)29-19(15-31-4)18(12-25-29)22(30)28(3)14-17-7-5-9-27(2)13-17/h6,8,10-12,17H,5,7,9,13-15H2,1-4H3
• InChIKey: YPCHHJVRGNECRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34738714
• LogD (pH = 7.4): 1.3159225
• Log P: 2.760719
• 摩尔折射率: 128.212 cm^3
• 极化性: 49.077927 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 1.59
• LOG S: -3.64
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6