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

• ChemBase编号: 384872
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n1(c(c(cn1)C(=O)NCC1CCN(CC1)C)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: CN1CCC(CC1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H25N7O/c1-15-18(20(29)24-12-16-6-10-27(2)11-7-16)14-25-28(15)21-23-9-5-19(26-21)17-4-3-8-22-13-17/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,24,29)
• InChIKey: HMTQINYQQKHALU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8836501
• LogD (pH = 7.4): -0.32423112
• Log P: 1.3910278
• 摩尔折射率: 113.0312 cm^3
• 极化性: 43.30164 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.06
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5