2-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 791565
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1CCNCC2)Cc1ncccc1C
• InChI: InChI=1S/C18H25N5/c1-12-5-4-8-20-17(12)11-13(2)21-18-15-6-9-19-10-7-16(15)22-14(3)23-18/h4-5,8,13,19H,6-7,9-11H2,1-3H3,(H,21,22,23)
• InChIKey: BSXWTGGVUXZOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4627465
• LogD (pH = 7.4): 0.25344816
• Log P: 2.3957798
• 摩尔折射率: 94.6817 cm^3
• 极化性: 35.35601 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -1.06
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4