N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 674246
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C19H22N6S/c1-2-3-17-23-14(12-26-17)10-22-19-15-6-9-21-11-16(15)24-18(25-19)13-4-7-20-8-5-13/h4-5,7-8,12,21H,2-3,6,9-11H2,1H3,(H,22,24,25)
• InChIKey: BRBNGKKSPXXSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.811968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2524709
• LogD (pH = 7.4): 2.0112326
• Log P: 2.8086452
• 摩尔折射率: 115.4866 cm^3
• 极化性: 39.942802 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.8
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6