N6-cyclopropyl-N4-(isoquinolin-5-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine

• ChemBase编号: 818740
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H20N6/c1-24(11-13-4-2-3-12-10-20-8-7-15(12)13)17-9-16(21-14-5-6-14)22-18(19)23-17/h2-4,7-10,14H,5-6,11H2,1H3,(H3,19,21,22,23)
• InChIKey: RLRCQAMGJBWBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-(isoquinolin-5-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-(isoquinolin-5-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-(isoquinolin-5-ylmethyl)-N~4~-methylpyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.049818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.145102
• LogD (pH = 7.4): 2.490536
• Log P: 2.6311746
• 摩尔折射率: 98.7352 cm^3
• 极化性: 36.639923 Å^3
• 极化表面积: 79.96 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.26
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5