N-methyl-6-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 369561
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(c2c(nc(n1)NC)CCN(Cc1c(nn(c1)CC=C)C)C2)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N7O/c1-4-8-28-13-16(15(2)25-28)12-26-11-7-18-17(14-26)19(24-21(22-3)23-18)20(29)27-9-5-6-10-27/h4,13H,1,5-12,14H2,2-3H3,(H,22,23,24)
• InChIKey: BJDUUMHIZIRDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36619717
• LogD (pH = 7.4): 1.2755939
• Log P: 1.3170017
• 摩尔折射率: 127.4476 cm^3
• 极化性: 42.531002 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.87
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6