N4,N4,5-trimethyl-N2-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine

• ChemBase编号: 330240
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(c(cnc1NC1(CN2CCOCC2)CCCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C17H29N5O/c1-14-12-18-16(19-15(14)21(2)3)20-17(6-4-5-7-17)13-22-8-10-23-11-9-22/h12H,4-11,13H2,1-3H3,(H,18,19,20)
• InChIKey: DFUZVYANCOYSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.888885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18023157
• LogD (pH = 7.4): 2.2654047
• Log P: 2.495837
• 摩尔折射率: 96.0418 cm^3
• 极化性: 35.438824 Å^3
• 极化表面积: 53.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.58
• 极化表面积: 53.52 Å^2