(cyclopropylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 719540
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1c(ncc(c1C)C(NCC1CC1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCC1CC1
• InChI: InChI=1S/C16H20N4/c1-11(18-9-13-3-4-13)15-10-19-16(20-12(15)2)14-5-7-17-8-6-14/h5-8,10-11,13,18H,3-4,9H2,1-2H3
• InChIKey: KIJDHRXAAAJDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: (cyclopropylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (cyclopropylmethyl){1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1943754
• LogD (pH = 7.4): 0.1153137
• Log P: 2.053002
• 摩尔折射率: 90.1768 cm^3
• 极化性: 31.549557 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5