7-(pyridin-2-ylmethyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 694372
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc(nc2c1CCN(CC2)Cc1ncccc1)N)N1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C18H24N6/c19-18-21-16-7-12-23(13-14-5-1-2-8-20-14)11-6-15(16)17(22-18)24-9-3-4-10-24/h1-2,5,8H,3-4,6-7,9-13H2,(H2,19,21,22)
• InChIKey: YKKKLJIEVGUZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-2-ylmethyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 7-(pyridin-2-ylmethyl)-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 7-(pyridin-2-ylmethyl)-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.57545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7536597
• LogD (pH = 7.4): 1.3461062
• Log P: 1.8959368
• 摩尔折射率: 97.6148 cm^3
• 极化性: 35.99153 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -0.28
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3