2-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid

• ChemBase编号: 520096
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(cc(n1)C)CNc1c2c(nc(n1)C)CCN(CC(=O)O)CC2)C
• Canonical SMILES: OC(=O)CN1CCc2c(CC1)nc(nc2NCc1cc(nn1C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-11-8-13(22(3)21-11)9-18-17-14-4-6-23(10-16(24)25)7-5-15(14)19-12(2)20-17/h8H,4-7,9-10H2,1-3H3,(H,24,25)(H,18,19,20)
• InChIKey: VSPMQQPKJQHFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid
• IUPAC传统名: (4-{[(2,5-dimethylpyrazol-3-yl)methyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid
• 别名: (4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1309319
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.281033
• LogD (pH = 7.4): -2.2134023
• Log P: -2.2122395
• 摩尔折射率: 107.9531 cm^3
• 极化性: 35.44762 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -4.6
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5