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

• ChemBase编号: 413491
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NCc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)CNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C19H25N5/c1-13-4-9-21-15(10-13)12-22-19-16-5-7-20-8-6-17(16)23-18(24-19)11-14-2-3-14/h4,9-10,14,20H,2-3,5-8,11-12H2,1H3,(H,22,23,24)
• InChIKey: SPTBSUVMJVLAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65916675
• LogD (pH = 7.4): 0.5758168
• Log P: 2.7012107
• 摩尔折射率: 97.5378 cm^3
• 极化性: 36.540768 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -0.8
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5