(1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 638830
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C18H29N5/c19-11-13-7-10-23(12-13)18-15-5-8-20-9-6-16(15)21-17(22-18)14-3-1-2-4-14/h13-14,20H,1-12,19H2
• InChIKey: KICGZJQOXWTMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanamine
• 别名: 1-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.362665
• LogD (pH = 7.4): -2.3511093
• Log P: 2.1326501
• 摩尔折射率: 94.9248 cm^3
• 极化性: 36.089294 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.24
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3