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

• ChemBase编号: 741879
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: Cc1nc(NCc2cccc(c2)CN2CCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C21H29N5/c1-16-24-20-8-10-22-9-7-19(20)21(25-16)23-14-17-5-4-6-18(13-17)15-26-11-2-3-12-26/h4-6,13,22H,2-3,7-12,14-15H2,1H3,(H,23,24,25)
• InChIKey: KPEQGQCSYZEXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.672316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0999136
• LogD (pH = 7.4): -1.325923
• Log P: 2.676409
• 摩尔折射率: 109.2851 cm^3
• 极化性: 40.896427 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: 1.92
• LOG S: -2.4
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5