2-(adamantan-1-yl)-4-hydroxy-N-[(1s,4s)-4-aminocyclohexyl]pyrimidine-5-carboxamide

• ChemBase编号: 535659
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(c3nc(c(C(=O)N[C@@H]4CC[C@H](N)CC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c22-15-1-3-16(4-2-15)24-18(26)17-11-23-20(25-19(17)27)21-8-12-5-13(9-21)7-14(6-12)10-21/h11-16H,1-10,22H2,(H,24,26)(H,23,25,27)/t12?,13?,14?,15-,16+,21?
• InChIKey: PSQOXSKDIIKLEL-AWPDPCMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[(1s,4s)-4-aminocyclohexyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[(1s,4s)-4-aminocyclohexyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-(cis-4-aminocyclohexyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.948578
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.16345875
• LogD (pH = 7.4): 0.7561578
• Log P: 2.9747593
• 摩尔折射率: 103.702 cm^3
• 极化性: 39.99248 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.71
• LOG S: -4.22
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3