N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 550723
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c12c(ncnc1CCNCC2)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5/c1-2-4-17(5-3-1)14-26-13-9-18(15-26)6-12-23-21-19-7-10-22-11-8-20(19)24-16-25-21/h1-5,16,18,22H,6-15H2,(H,23,24,25)
• InChIKey: RXXYUSYZEVUECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3661547
• LogD (pH = 7.4): -2.1462114
• Log P: 2.245573
• 摩尔折射率: 108.8461 cm^3
• 极化性: 40.980236 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.16
• LOG S: -2.6
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6