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

• ChemBase编号: 553339
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: n1c(nc2c(c1NCC(c1sccc1)N(C)C)CCNCC2)C1CC1
• Canonical SMILES: CN(C(c1cccs1)CNc1nc(nc2c1CCNCC2)C1CC1)C
• InChI: InChI=1S/C19H27N5S/c1-24(2)16(17-4-3-11-25-17)12-21-19-14-7-9-20-10-8-15(14)22-18(23-19)13-5-6-13/h3-4,11,13,16,20H,5-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: NHGYVLVHYHKKCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.541199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1919115
• LogD (pH = 7.4): -0.2201989
• Log P: 3.0572271
• 摩尔折射率: 105.1798 cm^3
• 极化性: 39.53502 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.69
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6