N4-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 336726
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1CN(c2ccccc2)CC1
• Canonical SMILES: Nc1nc(NCC2CCN(C2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N6/c20-19-23-17-7-10-21-9-6-16(17)18(24-19)22-12-14-8-11-25(13-14)15-4-2-1-3-5-15/h1-5,14,21H,6-13H2,(H3,20,22,23,24)
• InChIKey: LCTRENBHTJEMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(1-phenylpyrrolidin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600626
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9959612
• LogD (pH = 7.4): -0.32334337
• Log P: 1.8590683
• 摩尔折射率: 104.6786 cm^3
• 极化性: 38.035503 Å^3
• 极化表面积: 79.1 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: 3
• Log P: 2.05
• LOG S: -2.41
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4