N4-{3-[ethyl(methyl)amino]butyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 462308
• 分子式: C15H28N6
• 平均质量: 292.42302
• 单一同位素质量: 292.23754493
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCC(N(CC)C)C
• Canonical SMILES: CCN(C(CCNc1nc(N)nc2c1CCNCC2)C)C
• InChI: InChI=1S/C15H28N6/c1-4-21(3)11(2)5-10-18-14-12-6-8-17-9-7-13(12)19-15(16)20-14/h11,17H,4-10H2,1-3H3,(H3,16,18,19,20)
• InChIKey: FEGCVDBJCZCMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{3-[ethyl(methyl)amino]butyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{3-[ethyl(methyl)amino]butyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{3-[ethyl(methyl)amino]butyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600977
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.4245667
• LogD (pH = 7.4): -3.9474366
• Log P: 0.7355404
• 摩尔折射率: 90.6627 cm^3
• 极化性: 33.237373 Å^3
• 极化表面积: 79.1 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: 3
• Log P: 1.3
• LOG S: -1.44
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6