N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 684630
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c12c(ncnc1CCNCC2)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H27N5/c1-14-6-4-5-7-15(14)18(24(2)3)12-21-19-16-8-10-20-11-9-17(16)22-13-23-19/h4-7,13,18,20H,8-12H2,1-3H3,(H,21,22,23)
• InChIKey: FQZGPFGIOTXPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(2-methylphenyl)-N~2~-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.365921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9275773
• LogD (pH = 7.4): -1.1569201
• Log P: 2.3499992
• 摩尔折射率: 101.3075 cm^3
• 极化性: 37.946022 Å^3
• 极化表面积: 53.08 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: 2.34
• LOG S: -2.56
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5