N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 485525
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c12c(ncnc1CCNCC2)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C19H25N5/c1-2-11-24(10-1)16-5-3-4-15(12-16)13-21-19-17-6-8-20-9-7-18(17)22-14-23-19/h3-5,12,14,20H,1-2,6-11,13H2,(H,21,22,23)
• InChIKey: JTHLWJOCRCRKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(3-pyrrolidin-1-ylbenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.365389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0050254
• LogD (pH = 7.4): 0.18803234
• Log P: 2.2720075
• 摩尔折射率: 100.5466 cm^3
• 极化性: 36.896156 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.14
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4