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

• ChemBase编号: 736914
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C18H22N6O2/c1-20-15(25)10-24(2)18-13-7-8-21-9-14(13)22-17(23-18)12-5-3-11(4-6-12)16(19)26/h3-6,21H,7-10H2,1-2H3,(H2,19,26)(H,20,25)
• InChIKey: LLEMZVMVUINLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{methyl[(methylcarbamoyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{methyl[(methylcarbamoyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{methyl[2-(methylamino)-2-oxoethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.976515
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8604143
• LogD (pH = 7.4): -0.105165325
• Log P: 0.6873907
• 摩尔折射率: 110.7928 cm^3
• 极化性: 37.605026 Å^3
• 极化表面积: 113.24 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: 3
• Log P: -1.0
• LOG S: -2.24
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5