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

• ChemBase编号: 850555
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: N1(CC(CNc2c3c(ncn2)CCNCC3)CC1)C1CCCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1CCN(C1)C1CCCC1
• InChI: InChI=1S/C18H29N5/c1-2-4-15(3-1)23-10-7-14(12-23)11-20-18-16-5-8-19-9-6-17(16)21-13-22-18/h13-15,19H,1-12H2,(H,20,21,22)
• InChIKey: QRBFRXHZQPDYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-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): -5.1752706
• LogD (pH = 7.4): -3.2194228
• Log P: 1.4727899
• 摩尔折射率: 95.9469 cm^3
• 极化性: 36.16842 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.11
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4