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

• ChemBase编号: 572907
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H29N5O/c25-18-2-1-10-23(18)11-5-15-6-12-24(13-7-15)19-16-3-8-20-9-4-17(16)21-14-22-19/h14-15,20H,1-13H2
• InChIKey: BGMISVDBPLPQSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2044744
• LogD (pH = 7.4): -1.1015338
• Log P: 0.9768779
• 摩尔折射率: 100.3128 cm^3
• 极化性: 37.69252 Å^3
• 极化表面积: 61.36 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: 0.16
• LOG S: -3.15
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4