N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 537761
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)C(=O)N2CCCC2)c2c(n1)CCCC2
• InChI: InChI=1S/C20H25N5O/c21-20-23-17-6-2-1-5-16(17)18(24-20)22-13-14-7-9-15(10-8-14)19(26)25-11-3-4-12-25/h7-10H,1-6,11-13H2,(H3,21,22,23,24)
• InChIKey: NKUPOQUMJNCXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.711794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0014417
• LogD (pH = 7.4): 2.3082266
• Log P: 2.7212644
• 摩尔折射率: 105.9598 cm^3
• 极化性: 38.197227 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4