4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 510258
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)Cc1nccn1C
• InChI: InChI=1S/C20H23N7O/c1-26-10-9-23-17(26)12-27(2)20-15-7-8-22-11-16(15)24-19(25-20)14-5-3-13(4-6-14)18(21)28/h3-6,9-10,22H,7-8,11-12H2,1-2H3,(H2,21,28)
• InChIKey: WNPINPOSYHEGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{methyl[(1-methylimidazol-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.427888
• LogD (pH = 7.4): 0.88049096
• Log P: 1.6914245
• 摩尔折射率: 119.7804 cm^3
• 极化性: 40.872227 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5