N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide

• ChemBase编号: 433078
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCNC(=O)c1ccncc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C16H20N6O2/c23-13-4-10-22(11-13)14-3-7-19-16(21-14)20-9-8-18-15(24)12-1-5-17-6-2-12/h1-3,5-7,13,23H,4,8-11H2,(H,18,24)(H,19,20,21)
• InChIKey: LDVZYIPSJQETLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• 别名: N-(2-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}ethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.054307
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4179809
• LogD (pH = 7.4): -0.34385842
• Log P: -0.17973435
• 摩尔折射率: 92.3703 cm^3
• 极化性: 33.331116 Å^3
• 极化表面积: 103.27 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: 3
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6