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

• ChemBase编号: 777177
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(Cc1cccnc1Cl)C)C
• InChI: InChI=1S/C17H22ClN5/c1-12-20-15-7-10-22(2)9-6-14(15)17(21-12)23(3)11-13-5-4-8-19-16(13)18/h4-5,8H,6-7,9-11H2,1-3H3
• InChIKey: ZXHNMAPDCIAWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N,2,7-trimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N,2,7-trimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(2-chloropyridin-3-yl)methyl]-N,2,7-trimethyl-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: 0
• LogD (pH = 5.5): 0.420304
• LogD (pH = 7.4): 2.2530792
• Log P: 3.0469227
• 摩尔折射率: 96.4401 cm^3
• 极化性: 35.597084 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.47
• LOG S: -2.72
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3