2-(adamantan-1-yl)-4-hydroxy-N-[(2S)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide

• ChemBase编号: 783846
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(c3nc(c(C(=O)NC[C@H]4NCCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NC[C@@H]1CCCN1
• InChI: InChI=1S/C20H28N4O2/c25-17(22-10-15-2-1-3-21-15)16-11-23-19(24-18(16)26)20-7-12-4-13(8-20)6-14(5-12)9-20/h11-15,21H,1-10H2,(H,22,25)(H,23,24,26)/t12?,13?,14?,15-,20?/m0/s1
• InChIKey: DCOQEAICDWMTBP-XACAWQSSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[(2S)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[(2S)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[(2S)-pyrrolidin-2-ylmethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.045645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21707904
• LogD (pH = 7.4): 0.2182494
• Log P: 2.697875
• 摩尔折射率: 99.2964 cm^3
• 极化性: 38.154713 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.35
• LOG S: -3.81
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4