N-cyclohexyl-N,4-dimethyl-5-{1-[(pyridin-2-ylmethyl)amino]ethyl}pyrimidin-2-amine

• ChemBase编号: 639696
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(c(cn1)C(NCc1ncccc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NCc1ccccn1
• InChI: InChI=1S/C20H29N5/c1-15(22-13-17-9-7-8-12-21-17)19-14-23-20(24-16(19)2)25(3)18-10-5-4-6-11-18/h7-9,12,14-15,18,22H,4-6,10-11,13H2,1-3H3
• InChIKey: SREVDHUNZCQGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N,4-dimethyl-5-{1-[(pyridin-2-ylmethyl)amino]ethyl}pyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-N,4-dimethyl-5-{1-[(pyridin-2-ylmethyl)amino]ethyl}pyrimidin-2-amine
• 别名: N-cyclohexyl-N,4-dimethyl-5-{1-[(2-pyridinylmethyl)amino]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4071273
• LogD (pH = 7.4): 3.0093973
• Log P: 3.3304024
• 摩尔折射率: 102.3029 cm^3
• 极化性: 39.354637 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.67
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6