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

• ChemBase编号: 403717
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-24-13-14-8-11-23(12-14)19-16-6-9-20-10-7-17(16)21-18(22-19)15-4-2-3-5-15/h14-15,20H,2-13H2,1H3
• InChIKey: WQFZTBXTBDFDRA-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}-3-(methoxymethyl)pyrrolidine
• IUPAC传统名: 1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-(methoxymethyl)pyrrolidine
• 别名: 2-cyclopentyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.501906
• LogD (pH = 7.4): 0.69449925
• Log P: 2.8125734
• 摩尔折射率: 98.0185 cm^3
• 极化性: 37.094337 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 1.35
• LOG S: -1.75
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4