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

• ChemBase编号: 580535
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C17H22N6O/c1-18-15(24)6-10-23(2)17-13-5-9-20-11-14(13)21-16(22-17)12-3-7-19-8-4-12/h3-4,7-8,20H,5-6,9-11H2,1-2H3,(H,18,24)
• InChIKey: WPACHUYMEIREGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: N-methyl-3-{methyl[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.503792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6856797
• LogD (pH = 7.4): 0.07229482
• Log P: 0.8667313
• 摩尔折射率: 104.2569 cm^3
• 极化性: 35.709343 Å^3
• 极化表面积: 83.04 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: -0.92
• LOG S: -2.1
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5