1-(4-{[(2S)-2-aminopropyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 658099
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NC[C@@H](N)C
• Canonical SMILES: C[C@@H](CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N
• InChI: InChI=1S/C17H22N6O/c1-11(18)9-20-17-14-5-8-23(12(2)24)10-15(14)21-16(22-17)13-3-6-19-7-4-13/h3-4,6-7,11H,5,8-10,18H2,1-2H3,(H,20,21,22)/t11-/m0/s1
• InChIKey: CIFZETIBNSZIDK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2S)-2-aminopropyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2S)-2-aminopropyl]amino}-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: (2S)-N~1~-(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)propane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.031317
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8172164
• LogD (pH = 7.4): -1.9841241
• Log P: 0.3948439
• 摩尔折射率: 104.4537 cm^3
• 极化性: 35.786125 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.28
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4