7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 409556
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(=O)n(c(nc1CCN(c1nc(N3CC(CC3)O)ccn1)CC2)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H24N6O2/c1-12-20-15-6-10-23(9-5-14(15)17(26)22(12)2)18-19-7-3-16(21-18)24-8-4-13(25)11-24/h3,7,13,25H,4-6,8-11H2,1-2H3
• InChIKey: GEAVDCVHZIUIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.98066974
• LogD (pH = 7.4): 0.054016914
• Log P: 0.16747585
• 摩尔折射率: 101.5367 cm^3
• 极化性: 36.763054 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2