2-cyclopropyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 538825
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(c(C(=O)NC(C2CC2)c2nccc(c2)C)cnc1C1CC1)O
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C18H20N4O2/c1-10-6-7-19-14(8-10)15(11-2-3-11)21-17(23)13-9-20-16(12-4-5-12)22-18(13)24/h6-9,11-12,15H,2-5H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: IENMHHCFNWUHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2829196
• LogD (pH = 7.4): 3.358066
• Log P: 3.3592663
• 摩尔折射率: 89.6774 cm^3
• 极化性: 33.815453 Å^3
• 极化表面积: 88.0 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: 1.55
• LOG S: -1.59
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5