1-[(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 518488
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H29N5O/c1-14-21-17-5-9-20-8-4-16(17)19(22-14)23-11-6-15(7-12-23)13-24-10-2-3-18(24)25/h15,20H,2-13H2,1H3
• InChIKey: QRQMSTRTCWQIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1156197
• LogD (pH = 7.4): -0.87995917
• Log P: 1.2458801
• 摩尔折射率: 100.2592 cm^3
• 极化性: 37.616302 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.05
• LOG S: -2.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3