N4-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 456940
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(c1sccc1)N(C)C
• Canonical SMILES: CN(C(c1cccs1)CNc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C16H24N6S/c1-22(2)13(14-4-3-9-23-14)10-19-15-11-5-7-18-8-6-12(11)20-16(17)21-15/h3-4,9,13,18H,5-8,10H2,1-2H3,(H3,17,19,20,21)
• InChIKey: KXGWULQHKQMINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(dimethylamino)-2-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.598516
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.965647
• LogD (pH = 7.4): -1.7369915
• Log P: 1.5993192
• 摩尔折射率: 97.8026 cm^3
• 极化性: 35.960354 Å^3
• 极化表面积: 79.1 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: 3
• Log P: 1.67
• LOG S: -2.04
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5